N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide

C16H25N3O — CID 110934299

IUPACN-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCOc1c(C)cccc1C)N1CCCC1
InChIInChI=1S/C16H25N3O/c1-13-7-6-8-14(2)15(13)20-12-9-18-16(17-3)19-10-4-5-11-19/h6-8H,4-5,9-12H2,1-3H3,(H,17,18)
InChIKeyVILDMGYGKKEUGU-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.35
Rot. Bonds4

About N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide

N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 110934299) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID110934299
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC NameN-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCCOc1c(C)cccc1C)N1CCCC1
InChIInChI=1S/C16H25N3O/c1-13-7-6-8-14(2)15(13)20-12-9-18-16(17-3)19-10-4-5-11-19/h6-8H,4-5,9-12H2,1-3H3,(H,17,18)
InChIKeyVILDMGYGKKEUGU-UHFFFAOYSA-N
XLogP2.35
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N-[3-(2,6-dimethylphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252365
N-[2-(2,6-dimethylphenoxy)ethyl]azepane-1-carboxamide
CID 112973327
N-[3-(2,6-dimethylphenoxy)propyl]-N'-methyl-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide
CID 109447451
1-cyclopentyl-3-[2-(2,6-dimethylphenoxy)ethyl]-2-methylguanidine
CID 110990673
4-(2-hydroxyphenyl)-N'-methyl-N-[2-(2-methylphenoxy)ethyl]piperazine-1-carboximidamide
CID 111184422
1-cyclopentyl-3-[2-(2,6-dimethylphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 110990672
1-[3-(2,6-dimethylphenoxy)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928725
methyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252882
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 51120238
N-[2-(2,6-dimethylphenoxy)ethyl]-4-ethylpiperazine-1-carboxamide
CID 112973265
1-[2-(2,6-dimethylphenoxy)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317094
N',3-dimethyl-N-[2-(3-methylphenoxy)ethyl]piperidine-1-carboximidamide
CID 111143750

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide (CID 110934299) is N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCCOc1c(C)cccc1C)N1CCCC1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is VILDMGYGKKEUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-7-6-8-14(2)15(13)20-12-9-18-16(17-3)19-10-4-5-11-19/h6-8H,4-5,9-12H2,1-3H3,(H,17,18).
What are the key properties of N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide?
N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 275.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)ethyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 110934299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).